tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate

C17H33NO4Si — CID 10947989

IUPACtert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate
SMILES[2H][C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@]1([2H])[13CH3]
InChIInChI=1S/C17H33NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h12-13H,10-11H2,1-9H3/t12-,13-/m0/s1/i1+1,10D,12D/t10-,12-,13-
InChIKeyXMDFSETVBCBKMR-XVRIVESXSA-N
MW346.54 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 10947989) has the molecular formula C17H33NO4Si and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate
PubChem CID10947989
Molecular FormulaC17H33NO4Si
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate
SMILES[2H][C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@]1([2H])[13CH3]
InChIInChI=1S/C17H33NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h12-13H,10-11H2,1-9H3/t12-,13-/m0/s1/i1+1,10D,12D/t10-,12-,13-
InChIKeyXMDFSETVBCBKMR-XVRIVESXSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethylethyl (2S)-2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-5-oxo-1-pyrrolidinecarboxylate
CID 10903613
(4S)-3-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15838478
tert-butyl (5S)-2-oxo-5-(2-trimethylsilyloxypropan-2-yl)pyrrolidine-1-carboxylate
CID 135018918
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dioxopyrrolidine-1-carboxylate
CID 135019366
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanenitrile
CID 135070535
(4R)-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138970673
(4R)-3-[5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 164675286
tert-butyl (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)-5-oxopyrrolidine-1-carboxylate
CID 11203003
tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)-5-oxopyrrolidine-1-carboxylate
CID 11398108
tert-butyl (3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-oxopyrrolidine-1-carboxylate
CID 101170046
Pyroglutamic acid, N-isoBOC TBDMS
CID 6430000
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-5-oxopyrrolidine-1-carboxylate
CID 10568516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate (CID 10947989) is tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate is [2H][C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@]1([2H])[13CH3].
What is the InChIKey of tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is XMDFSETVBCBKMR-XVRIVESXSA-N. The full InChI is InChI=1S/C17H33NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h12-13H,10-11H2,1-9H3/t12-,13-/m0/s1/i1+1,10D,12D/t10-,12-,13-.
What are the key properties of tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 346.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dideuterio-3-(113C)methyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 10947989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).